GENERAL INFO

Title: 000050869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.071569205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 1.3846 -1.7308 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5906 -89.6691 -93.6437 0.7060 -11.7525 -1.0704

JOB |

Energies

Energy Value Units
SCF Done: -653.071646557 Eh
Zero-point correction 0.302860 Eh
Thermal correction to Energy 0.319573 Eh
Thermal correction to Enthalpy 0.320517 Eh
Thermal correction to Gibbs Free Energy 0.256365 Eh
Sum of electronic and zero-point Energies -652.768786 Eh
Sum of electronic and thermal Energies -652.752073 Eh
Sum of electronic and thermal Enthalpies -652.751129 Eh
Sum of electronic and thermal Free Energies -652.815282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7896 1.5647 1.5423 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3949 -89.5145 -94.1455 -1.4858 -10.9181 0.5456

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